HYDROLYSIS AT STEPPED MGO SURFACES

被引：155

作者：

LANGEL, W

PARRINELLO, M

机构：

[1] IBM Research Division, Zurich Research Laboratory

来源：

PHYSICAL REVIEW LETTERS | 1994年 / 73卷 / 03期

关键词：

D O I：

10.1103/PhysRevLett.73.504

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We study the adsorption of water on MgO surfaces with the Car-Parrinello method. Our simulation shows that an H2O molecule in the proximity of a perfect (001) surface is physisorbed. The binding energy is rather small and the molecule desorbs at modest temperatures. We also simulated a stepped surface. On this surface the dissociation of water proceeds very rapidly. Our simulation is the first of this kind and agrees with experimental evidence.

引用

页码：504 / 507

页数：4

共 26 条

[1] DENSITY-FUNCTIONAL THERMOCHEMISTRY .1. THE EFFECT OF THE EXCHANGE-ONLY GRADIENT CORRECTION
BECKE, AD
[J]. JOURNAL OF CHEMICAL PHYSICS, 1992, 96 (03) : 2155 - 2160
[2] DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR
BECKE, AD
[J]. PHYSICAL REVIEW A, 1988, 38 (06): : 3098 - 3100
[3] THE MGO(001) SURFACE STUDIED BY HELIUM DIFFRACTION
CANTINI, P
CEVASCO, E
[J]. SURFACE SCIENCE, 1984, 148 (01) : 37 - 41
[4] HYDROXYLS ON THE SURFACE OF MGO POWDERS
COLUCCIA, S
MARCHESE, L
LAVAGNINO, S
ANPO, M
[J]. SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 1987, 43 (12): : 1573 - 1576
[5] DEFECT ENERGETICS IN MGO TREATED BY 1ST-PRINCIPLES METHODS
DEVITA, A
GILLAN, MJ
LIN, JS
PAYNE, MC
STICH, I
CLARKE, LJ
[J]. PHYSICAL REVIEW B, 1992, 46 (20): : 12964 - 12973
[6] STRUCTURAL CHARACTERIZATION OF MGO(100) SURFACES
DURIEZ, C
CHAPON, C
HENRY, CR
RICKARD, JM
[J]. SURFACE SCIENCE, 1990, 230 (1-3) : 123 - 136
[7] GALLI M, 1991, NATO ASI SER E, V205, P283
[8] ACIDO-BASIC PROPERTIES OF SIMPLE OXIDE SURFACES .3. SYSTEMATICS OF H+ AND OH- ADSORPTION
GONIAKOWSKI, J
BOUETTERUSSO, S
NOGUERA, C
[J]. SURFACE SCIENCE, 1993, 284 (03) : 315 - 327
[9] SURFACE-REACTIONS OF MOLECULAR-HYDROGEN ON GAS-PHASE DEPOSITED MAGNESIUM-OXIDE
HOFMANN, P
JACOB, KH
KNOZINGER, E
[J]. BERICHTE DER BUNSEN-GESELLSCHAFT-PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 1993, 97 (03): : 316 - 318
[10] HYDROXYL-GROUPS AS IR ACTIVE SURFACE PROBES ON MGO CRYSTALLITES
KNOZINGER, E
JACOB, KH
SINGH, S
HOFMANN, P
[J]. SURFACE SCIENCE, 1993, 290 (03) : 388 - 402

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